CID 9554217

Brn 0403371

Structural Information

Molecular Formula
C13H17N3O
SMILES
CC1=CC(=CC=C1)NC(=O)/N=C/2\CCCN2C
InChI
InChI=1S/C13H17N3O/c1-10-5-3-6-11(9-10)14-13(17)15-12-7-4-8-16(12)2/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,17)/b15-12+
InChIKey
KPPUYCQSSNJGRN-NTCAYCPXSA-N
Compound name
(3E)-1-(3-methylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.13716 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 153.4
[M+Na]+ 254.12638 159.3
[M-H]- 230.12988 160.1
[M+NH4]+ 249.17098 171.9
[M+K]+ 270.10032 156.8
[M+H-H2O]+ 214.13442 145.2
[M+HCOO]- 276.13536 178.0
[M+CH3COO]- 290.15101 196.1
[M+Na-2H]- 252.11183 156.3
[M]+ 231.13661 151.0
[M]- 231.13771 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.